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Reaction prediction via atomistic simulation: from quantum mechanics to machine learning
It is an ultimate goal in chemistry to predict reaction without recourse to experiment. Reaction prediction is not just the reaction rate determination of known reactions but, more broadly, the reaction exploration to identify new reaction routes. This review briefly overviews the theory on chemical...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7809518/ https://www.ncbi.nlm.nih.gov/pubmed/33490920 http://dx.doi.org/10.1016/j.isci.2020.102013 |